5-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid

C31H33ClF4N6O5 — CID 175826695

About 5-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid

5-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 175826695) has the molecular formula C31H33ClF4N6O5 and a molecular weight of 681.09 g/mol. Its IUPAC name is 5-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 175826695
• Molecular Formula: C31H33ClF4N6O5
• Molecular Weight: 681.09 g/mol
• Exact Mass: 680.21
• IUPAC Name: 5-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: COCOc1cc(Cl)c(C(F)(F)F)c(-c2ncc3c(N4CC5CCC4CN5C(=O)O)nc(OCC45CCCN4CCC5)nc3c2F)c1
• InChI: InChI=1S/C31H33ClF4N6O5/c1-45-16-47-19-10-20(23(22(32)11-19)31(34,35)36)25-24(33)26-21(12-37-25)27(41-13-18-5-4-17(41)14-42(18)29(43)44)39-28(38-26)46-15-30-6-2-8-40(30)9-3-7-30/h10-12,17-18H,2-9,13-16H2,1H3,(H,43,44)
• InChIKey: XVKMZVRZZCGGPK-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 113.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.09
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 5-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid (CID 175826695) is 5-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 5-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 5-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid is COCOc1cc(Cl)c(C(F)(F)F)c(-c2ncc3c(N4CC5CCC4CN5C(=O)O)nc(OCC45CCCN4CCC5)nc3c2F)c1.

What is the InChIKey of 5-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is XVKMZVRZZCGGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF4N6O5/c1-45-16-47-19-10-20(23(22(32)11-19)31(34,35)36)25-24(33)26-21(12-37-25)27(41-13-18-5-4-17(41)14-42(18)29(43)44)39-28(38-26)46-15-30-6-2-8-40(30)9-3-7-30/h10-12,17-18H,2-9,13-16H2,1H3,(H,43,44).

What are the key properties of 5-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid?

5-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 681.09 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[3-chloro-5-(methoxymethoxy)-2-(trifluoromethyl)phenyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 175826695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).